PubChemLite - 32634-95-0 (C24H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C)C4=CC(=O)CC[C@]34C)C)OC(=O)C

InChI

InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13,18-20H,1,6-12H2,2-5H3/t18-,19+,20+,22-,23+,24+/m1/s1

InChIKey

YCDZXIYKJHQMIG-GQFGMJRRSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	385.23735	192.2
[M+Na]+	407.21929	197.9
[M-H]-	383.22279	196.3
[M+NH4]+	402.26389	214.3
[M+K]+	423.19323	192.8
[M+H-H2O]+	367.22733	186.7
[M+HCOO]-	429.22827	200.3
[M+CH3COO]-	443.24392	222.9
[M+Na-2H]-	405.20474	190.3
[M]+	384.22952	188.7
[M]-	384.23062	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23735

192.2

[M+Na]+

407.21929

197.9

[M-H]-

383.22279

196.3

[M+NH4]+

402.26389

214.3

[M+K]+

423.19323

192.8

[M+H-H2O]+

367.22733

186.7

[M+HCOO]-

429.22827

200.3

[M+CH3COO]-

443.24392

222.9

[M+Na-2H]-

405.20474

190.3

[M]+

384.22952

188.7

[M]-

384.23062

188.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

32634-95-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe